REMARK Name = BDB042240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.513 -1.084 1.473 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -0.882 -0.939 1.324 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.578 0.074 1.993 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.871 0.978 2.788 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.512 0.862 2.936 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.197 -0.169 2.290 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.923 -3.040 -0.709 0.00 0.00 +0.121 A ATOM 8 C LIG 1 2.273 -1.966 -0.098 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.229 -2.196 0.820 0.00 0.00 -0.014 A ATOM 10 C LIG 1 0.874 -3.526 1.115 0.00 0.00 +0.009 A ATOM 11 C LIG 1 1.527 -4.599 0.504 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.544 -4.352 -0.410 0.00 0.00 +0.045 A BRANCH 7 13 ATOM 13 O LIG 1 3.897 -2.925 -1.661 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 4.948 -1.978 -1.414 0.00 0.00 +0.261 C BRANCH 14 17 ATOM 15 N LIG 1 8.107 -1.816 0.777 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 7.029 -1.351 -0.110 0.00 0.00 +0.119 C ATOM 17 C LIG 1 5.835 -2.339 -0.209 0.00 0.00 +0.170 C ATOM 18 O LIG 1 6.308 -3.694 -0.331 0.00 0.00 -0.371 OA ATOM 19 C LIG 1 7.159 -4.078 0.756 0.00 0.00 +0.175 C ATOM 20 C LIG 1 7.678 -2.915 1.633 0.00 0.00 +0.112 C BRANCH 15 21 ATOM 21 C LIG 1 8.869 -0.751 1.428 0.00 0.00 +0.104 C BRANCH 21 27 ATOM 22 C LIG 1 13.549 -1.830 -1.396 0.00 0.00 +0.025 C ATOM 23 C LIG 1 12.271 -2.236 -0.655 0.00 0.00 +0.065 C ATOM 24 N LIG 1 12.475 -2.038 0.803 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 12.938 -1.143 0.948 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 11.149 -1.962 1.444 0.00 0.00 +0.101 C ATOM 27 C LIG 1 10.368 -0.685 0.997 0.00 0.00 +0.085 C ATOM 28 N LIG 1 10.499 -0.348 -0.455 0.00 0.00 -0.287 NA ATOM 29 C LIG 1 11.005 -1.507 -1.227 0.00 0.00 +0.103 C BRANCH 28 30 ATOM 30 C LIG 1 11.302 0.872 -0.670 0.00 0.00 +0.181 C BRANCH 30 31 ATOM 31 C LIG 1 11.131 1.458 -2.081 0.00 0.00 +0.234 C ATOM 32 N LIG 1 12.150 2.244 -2.602 0.00 0.00 -0.268 N ATOM 33 C LIG 1 13.302 2.779 -2.075 0.00 0.00 +0.056 A ATOM 34 C LIG 1 14.039 3.355 -3.033 0.00 0.00 +0.042 A ATOM 35 N LIG 1 15.251 3.924 -2.781 0.00 0.00 -0.324 N ATOM 36 H LIG 1 15.800 4.338 -3.524 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 15.820 3.935 -1.527 0.00 0.00 +0.253 A ATOM 38 C LIG 1 15.002 3.313 -0.426 0.00 0.00 +0.023 A ATOM 39 O LIG 1 16.912 4.449 -1.321 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 13.406 3.283 -4.375 0.00 0.00 +0.074 C ATOM 41 C LIG 1 13.780 2.813 -0.719 0.00 0.00 +0.034 A ATOM 42 C LIG 1 12.059 2.651 -4.021 0.00 0.00 +0.120 C ATOM 43 O LIG 1 10.114 1.248 -2.750 0.00 0.00 -0.274 OA BRANCH 38 44 ATOM 44 C LIG 1 15.585 3.331 0.960 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 16.522 2.166 1.202 0.00 0.00 -0.043 A ATOM 46 C LIG 1 16.018 0.915 1.592 0.00 0.00 +0.007 A ATOM 47 C LIG 1 16.881 -0.169 1.767 0.00 0.00 +0.038 A ATOM 48 C LIG 1 18.244 -0.004 1.540 0.00 0.00 +0.123 A ATOM 49 F LIG 1 19.073 -1.048 1.691 0.00 0.00 -0.205 F ATOM 50 C LIG 1 18.761 1.228 1.155 0.00 0.00 +0.038 A ATOM 51 C LIG 1 17.901 2.313 0.978 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 27 ENDBRANCH 15 21 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 52 ATOM 52 O LIG 1 -2.928 0.295 1.945 0.00 0.00 -0.489 OA BRANCH 52 53 ATOM 53 C LIG 1 -3.761 -0.736 1.406 0.00 0.00 +0.261 C BRANCH 53 54 ATOM 54 C LIG 1 -4.075 -0.477 -0.075 0.00 0.00 +0.170 C ATOM 55 O LIG 1 -4.473 -1.740 -0.654 0.00 0.00 -0.371 OA ATOM 56 C LIG 1 -5.393 -1.563 -1.730 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -6.701 -0.924 -1.228 0.00 0.00 +0.112 C ATOM 58 N LIG 1 -6.501 0.126 -0.209 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 -5.133 0.660 -0.244 0.00 0.00 +0.119 C BRANCH 58 60 ATOM 60 C LIG 1 -7.565 1.140 -0.205 0.00 0.00 +0.104 C BRANCH 60 61 ATOM 61 C LIG 1 -8.550 0.884 0.980 0.00 0.00 +0.085 C ATOM 62 N LIG 1 -9.889 1.538 0.915 0.00 0.00 -0.287 NA ATOM 63 C LIG 1 -9.826 2.905 1.457 0.00 0.00 +0.103 C ATOM 64 C LIG 1 -9.445 2.886 2.968 0.00 0.00 +0.065 C ATOM 65 C LIG 1 -8.683 4.150 3.360 0.00 0.00 +0.025 C ATOM 66 N LIG 1 -8.709 1.671 3.401 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 -9.416 0.936 3.497 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -7.805 1.224 2.321 0.00 0.00 +0.101 C BRANCH 62 69 ATOM 69 C LIG 1 -10.543 1.471 -0.397 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -12.076 1.583 -0.258 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -12.753 0.421 0.098 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -14.116 0.230 0.107 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -14.439 -1.009 0.496 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -15.734 -1.445 0.512 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -15.960 -2.396 0.764 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -16.787 -0.659 0.091 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -16.451 0.762 -0.272 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -17.931 -1.097 0.041 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -13.244 -1.838 0.863 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -13.273 -2.223 2.345 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -13.116 -3.087 -0.013 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -15.158 1.153 -0.258 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -12.102 -0.829 0.568 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -12.623 2.667 -0.469 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -17.599 1.683 -0.579 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -17.716 2.015 -2.051 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -17.231 3.239 -2.544 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -17.324 3.532 -3.906 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -17.897 2.608 -4.774 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -17.963 2.883 -6.084 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -18.384 1.393 -4.304 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -18.296 1.096 -2.944 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 62 69 ENDBRANCH 60 61 ENDBRANCH 58 60 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 3 52 TORSDOF 19